(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid

C27H35N3O5 — CID 152872714

IUPAC(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
SMILESNCCCC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C27H35N3O5/c28-17-5-4-8-22(27(29)35)18-24(31)23(14-16-26(33)34)30-25(32)15-11-19-9-12-21(13-10-19)20-6-2-1-3-7-20/h1-3,6-7,9-10,12-13,22-23H,4-5,8,11,14-18,28H2,(H2,29,35)(H,30,32)(H,33,34)/t22-,23+/m1/s1
InChIKeyTZSGOCKVQPSNMA-PKTZIBPZSA-N
MW481.59 g/mol
LogP2.83
Rot. Bonds16

About (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid

(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid (PubChem CID 152872714) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid.

Molecular Properties

Compound Name(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
PubChem CID152872714
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid
SMILESNCCCC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIInChI=1S/C27H35N3O5/c28-17-5-4-8-22(27(29)35)18-24(31)23(14-16-26(33)34)30-25(32)15-11-19-9-12-21(13-10-19)20-6-2-1-3-7-20/h1-3,6-7,9-10,12-13,22-23H,4-5,8,11,14-18,28H2,(H2,29,35)(H,30,32)(H,33,34)/t22-,23+/m1/s1
InChIKeyTZSGOCKVQPSNMA-PKTZIBPZSA-N
XLogP2.83
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]decanedioic acid
CID 147394254
(4S)-8-amino-7-(hydroxymethyl)-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 158027611
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
(4S,7R)-8-amino-7-methyl-5,8-dioxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]octanoic acid
CID 160753422
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(4S,7R)-10-amino-7-carbamoyl-5,10-dioxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanoic acid;(4S,7R)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid;(4S,7S)-7-carbamoyl-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]decanedioic acid
CID 157228668
(4R,7S)-4-carbamoyl-6-oxo-7-[3-(4-phenylphenyl)propanoylamino]nonanoic acid;formic acid
CID 157378160
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide
CID 159158440
(4S,7R)-7-carbamoyl-5-oxo-4-[3-(5-phenylfuran-3-yl)propanoylamino]decanedioic acid
CID 153186606
(4S,7R)-7-acetyl-4-[3-[4-[3-(hydroxymethyl)phenyl]phenyl]propanoylamino]-5-oxodecanedioic acid
CID 159460749
(4R,7S)-4-carbamoyl-8-(1H-imidazol-5-yl)-6-oxo-7-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]octanoic acid
CID 153273103

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid?
The IUPAC name of (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid (CID 152872714) is (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid.
What is the SMILES notation for (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid?
The canonical SMILES for (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid is NCCCC[C@H](CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O.
What is the InChIKey of (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid?
The InChIKey is TZSGOCKVQPSNMA-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H35N3O5/c28-17-5-4-8-22(27(29)35)18-24(31)23(14-16-26(33)34)30-25(32)15-11-19-9-12-21(13-10-19)20-6-2-1-3-7-20/h1-3,6-7,9-10,12-13,22-23H,4-5,8,11,14-18,28H2,(H2,29,35)(H,30,32)(H,33,34)/t22-,23+/m1/s1.
What are the key properties of (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid?
(4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid has a molecular weight of 481.59 g/mol, XLogP of 2.83, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-11-amino-7-carbamoyl-5-oxo-4-[3-(4-phenylphenyl)propanoylamino]undecanoic acid is sourced from PubChem (CID 152872714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).